3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methyl-2H-chromen-2-one

• ChemBase编号: 223020
• 分子式: C18H16O5
• 平均质量: 312.31664
• 单一同位素质量: 312.09977361
• SMILES: c1(c(c2c(oc1=O)ccc(c2)O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(=O)oc2c(c1C)cc(cc2)O
• InChI: InChI=1S/C18H16O5/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9,19H,1-3H3
• InChIKey: XVUGUSLJPOBMDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methyl-2H-chromen-2-one
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methylchromen-2-one
• 别名: 3-(3,4-dimethoxyphenyl)-6-hydroxy-4-methyl-2H-chromen-2-one

登记号

• MDL号: MFCD02660671
• PubChem SID: 164278930
• PubChem CID: 688767

理论计算性质

• Acid pKa: 9.357321
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1318743
• LogD (pH = 7.4): 3.1271975
• Log P: 3.1319342
• 摩尔折射率: 85.19 cm^3
• 极化性: 32.84219 Å^3
• 极化表面积: 64.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 3.441

产品相关信息

• 纯度: 95%
• 分类: Derivatives & analogs of Natural Compounds